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Homogenous and heterogeneous catalysis: two challenges for modern quantum chemistry

Laura Gagliardi

Recorded 20 December 2016 in Lausanne, Vaud, Switzerland

Event: MARVEL NCCR - MARVEL Distinguished Lectures, Seminars and Tutorials - 2015 onwards


Quantum chemistry is a fundamental tool for the understanding and prediction of catalytic processes. I will discuss our computational studies on homo- and heterobimetallic compounds featuring metal-metal multiple bonds and their reactivity. Various quantum chemical methods are employed to study these systems, ranging from Kohn-Sham density functional theory to our newly developed multireference version of density functional theory. I will then discuss our recent investigations of supported Ni and Co catalysts at the Zr6 node of the metal-organic framework NU-1000. These systems exhibit interesting properties in catalyzing ethylene dimerization and hydrogenation. Computational studies reveal important insights regarding the possible mechanisms of the catalysis. A library of transition metals is now under investigation, in order to screen for the best catalyst, and structure-function relationships are beginning to emerge from computational screening.

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